CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104715_s0_p0 (4907)

Formula C₁₉H₂₅NO₂

MW 299.41

InChIKey WZUGJMKNNAADLQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.61

logP 4.079

PSA 44.48

MR 90.9734

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.88824

PM7_Total_Energy_ev -3447.53307

PM7_Electronic_Energy_ev -27598.39963

PM7_Dipole_Debye 2.14094

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.257

PM7_LUMO_Energy_ev 0.128

PM7_COSMO_Area_square_ang 331.4

PM7_COSMO_Volue_cubic_ang 405.39

PM7_Electron_Affinity_ev -0.128

PM7_Ionization_Energy_ev 8.257

PM7_Energy_Gap_ev 8.385

PM7_Global_Hardness_ev 4.1925

PM7_Global_Softness_ev 0.2385211687537269

PM7_Chemical_Potential_ev -4.0645

PM7_Electronigativity_ev 4.0645

PM7_Back_Donation_Energy_ev -1.048125

PM7_Electrophilicity_ev 1.9702039654144305

OPENEYE_Name (2~{S})-1-[2,5-dimethoxy-4-(2-phenylethyl)phenyl]propan-2-amine

SMILES c1ccc(cc1)CCc2cc(c(cc2OC)CC(C)N)OC

Canonical_SMILES COc1cc(C[C@@H](N)C)c(cc1CCc1ccccc1)OC

InChI 1/C19H25NO2/c1-14(20)11-17-13-18(21-2)16(12-19(17)22-3)10-9-15-7-5-4-6-8-15/h4-8,12-14H,9-11,20H2,1-3H3

InChI_3D 1S/C19H25NO2/c1-14(20)11-17-13-18(21-2)16(12-19(17)22-3)10-9-15-7-5-4-6-8-15/h4-8,12-14H,9-11,20H2,1-3H3/t14-/m0/s1

AuxInfo 1/0/N:13,14,15,1,2,3,4,5,16,17,18,6,7,19,8,9,10,11,12,20,21,22/E:(5,6)(7,8)/rA:47cCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s7;d7s9;s6d10;;;;s8;s9s16;s10;s13s18;s19;s11s14;s12s15;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5039,3.8802,0;-3.5013,2.1407,0;0,2.0104,0;-2,3.0104,0;-4.0052,3.0105,0;-2.5013,2.1451,0;-3.509,3.8847,0;-7.7551,2.994,0;-2.4988,.413,0;-5.0103,4.7485,0;0,3.0104,0;-1,3.0104,0;-5.7551,3.0028,0;-6.7551,2.9984,0;-6.7507,1.9984,0;-2,1.2798,0;-4.0103,4.75,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.2532,4.3128,0;-3.75,1.707,0;-7.7573,3.494,0;-7.7529,2.494,0;-8.2551,2.9918,0;-2.9321,.6624,0;-2.0654,.1637,0;-2.7481,-.0204,0;-5.0095,4.2485,0;-5.5103,4.7478,0;-5.011,5.2485,0;0,3.5104,0;.5,3.0104,0;-1,3.5104,0;-1,2.5104,0;-5.7529,2.5028,0;-5.7573,3.5028,0;-6.7573,3.4984,0;-7.1826,1.7465,0;-6.3166,1.7503,0;

Duplicates CHEMBL104715_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104715_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104715_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104715_s0_p0.sdf

Formula	C₁₉H₂₅NO₂
MW	299.41
InChIKey	WZUGJMKNNAADLQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.61
logP	4.079
PSA	44.48
MR	90.9734
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.88824
PM7_Total_Energy_ev	-3447.53307
PM7_Electronic_Energy_ev	-27598.39963
PM7_Dipole_Debye	2.14094
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.257
PM7_LUMO_Energy_ev	0.128
PM7_COSMO_Area_square_ang	331.4
PM7_COSMO_Volue_cubic_ang	405.39
PM7_Electron_Affinity_ev	-0.128
PM7_Ionization_Energy_ev	8.257
PM7_Energy_Gap_ev	8.385
PM7_Global_Hardness_ev	4.1925
PM7_Global_Softness_ev	0.2385211687537269
PM7_Chemical_Potential_ev	-4.0645
PM7_Electronigativity_ev	4.0645
PM7_Back_Donation_Energy_ev	-1.048125
PM7_Electrophilicity_ev	1.9702039654144305
OPENEYE_Name	(2~{S})-1-[2,5-dimethoxy-4-(2-phenylethyl)phenyl]propan-2-amine
SMILES	c1ccc(cc1)CCc2cc(c(cc2OC)CC(C)N)OC
Canonical_SMILES	COc1cc(C[C@@H](N)C)c(cc1CCc1ccccc1)OC
InChI	1/C19H25NO2/c1-14(20)11-17-13-18(21-2)16(12-19(17)22-3)10-9-15-7-5-4-6-8-15/h4-8,12-14H,9-11,20H2,1-3H3
InChI_3D	1S/C19H25NO2/c1-14(20)11-17-13-18(21-2)16(12-19(17)22-3)10-9-15-7-5-4-6-8-15/h4-8,12-14H,9-11,20H2,1-3H3/t14-/m0/s1
AuxInfo	1/0/N:13,14,15,1,2,3,4,5,16,17,18,6,7,19,8,9,10,11,12,20,21,22/E:(5,6)(7,8)/rA:47cCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s7;d7s9;s6d10;;;;s8;s9s16;s10;s13s18;s19;s11s14;s12s15;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5039,3.8802,0;-3.5013,2.1407,0;0,2.0104,0;-2,3.0104,0;-4.0052,3.0105,0;-2.5013,2.1451,0;-3.509,3.8847,0;-7.7551,2.994,0;-2.4988,.413,0;-5.0103,4.7485,0;0,3.0104,0;-1,3.0104,0;-5.7551,3.0028,0;-6.7551,2.9984,0;-6.7507,1.9984,0;-2,1.2798,0;-4.0103,4.75,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.2532,4.3128,0;-3.75,1.707,0;-7.7573,3.494,0;-7.7529,2.494,0;-8.2551,2.9918,0;-2.9321,.6624,0;-2.0654,.1637,0;-2.7481,-.0204,0;-5.0095,4.2485,0;-5.5103,4.7478,0;-5.011,5.2485,0;0,3.5104,0;.5,3.0104,0;-1,3.5104,0;-1,2.5104,0;-5.7529,2.5028,0;-5.7573,3.5028,0;-6.7573,3.4984,0;-7.1826,1.7465,0;-6.3166,1.7503,0;
Duplicates	CHEMBL104715_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104715_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104715_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104715_s0_p0.sdf